3-(but-2-yn-1-yl)-5-{1-[(4-fluorophenyl)methyl]piperidin-4-yl}-5-(2-phenylethyl)imidazolidine-2,4-dione

• ChemBase编号: 374359
• 分子式: C27H30FN3O2
• 平均质量: 447.5444032
• 单一同位素质量: 447.23220544
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(Cc2ccc(F)cc2)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C27H30FN3O2/c1-2-3-17-31-25(32)27(29-26(31)33,16-13-21-7-5-4-6-8-21)23-14-18-30(19-15-23)20-22-9-11-24(28)12-10-22/h4-12,23H,13-20H2,1H3,(H,29,33)
• InChIKey: MFYFWGARGGCIEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(but-2-yn-1-yl)-5-{1-[(4-fluorophenyl)methyl]piperidin-4-yl}-5-(2-phenylethyl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(but-2-yn-1-yl)-5-{1-[(4-fluorophenyl)methyl]piperidin-4-yl}-5-(2-phenylethyl)imidazolidine-2,4-dione
• 别名: 3-(2-butyn-1-yl)-5-[1-(4-fluorobenzyl)-4-piperidinyl]-5-(2-phenylethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.463893
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3804066
• LogD (pH = 7.4): 4.152239
• Log P: 4.938168
• 摩尔折射率: 127.8005 cm^3
• 极化性: 48.58269 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.14
• LOG S: -6.46
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8